1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone

C25H32N2O2 — CID 95795639

IUPAC1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone
SMILESCOc1ccc(CCN2CCCC[C@H]3CN(C(=O)Cc4ccccc4)C[C@H]32)cc1
InChIInChI=1S/C25H32N2O2/c1-29-23-12-10-20(11-13-23)14-16-26-15-6-5-9-22-18-27(19-24(22)26)25(28)17-21-7-3-2-4-8-21/h2-4,7-8,10-13,22,24H,5-6,9,14-19H2,1H3/t22-,24+/m0/s1
InChIKeyWHRKBPNTEMOLCX-LADGPHEKSA-N
MW392.54 g/mol
LogP3.79
Rot. Bonds6

About 1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone

1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone (PubChem CID 95795639) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone
PubChem CID95795639
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone
SMILESCOc1ccc(CCN2CCCC[C@H]3CN(C(=O)Cc4ccccc4)C[C@H]32)cc1
InChIInChI=1S/C25H32N2O2/c1-29-23-12-10-20(11-13-23)14-16-26-15-6-5-9-22-18-27(19-24(22)26)25(28)17-21-7-3-2-4-8-21/h2-4,7-8,10-13,22,24H,5-6,9,14-19H2,1H3/t22-,24+/m0/s1
InChIKeyWHRKBPNTEMOLCX-LADGPHEKSA-N
XLogP3.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone with MolForge

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Related Compounds

methyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate
CID 95795704
2-(4-methoxyphenyl)-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 110658153
1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone
CID 92595905
1-(4-benzyl-3,5-dimethylpiperazin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110393885
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 92597882
1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 91940335
(E)-1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26353192
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methoxyphenyl)ethanone
CID 66213547
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-2-yl]propan-2-ol
CID 114337924
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 102679982
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone?
The IUPAC name of 1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone (CID 95795639) is 1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone?
The canonical SMILES for 1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone is COc1ccc(CCN2CCCC[C@H]3CN(C(=O)Cc4ccccc4)C[C@H]32)cc1.
What is the InChIKey of 1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone?
The InChIKey is WHRKBPNTEMOLCX-LADGPHEKSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-29-23-12-10-20(11-13-23)14-16-26-15-6-5-9-22-18-27(19-24(22)26)25(28)17-21-7-3-2-4-8-21/h2-4,7-8,10-13,22,24H,5-6,9,14-19H2,1H3/t22-,24+/m0/s1.
What are the key properties of 1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone?
1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone has a molecular weight of 392.54 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone is sourced from PubChem (CID 95795639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).